(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C34H33N3O4 — CID 118435091

IUPAC(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C34H33N3O4/c1-24-29(10-7-11-31(24)27-8-3-2-4-9-27)23-40-30-14-13-28(21-37-15-6-5-12-32(37)34(38)39)33(17-30)41-22-26-16-25(18-35)19-36-20-26/h2-4,7-11,13-14,16-17,19-20,32H,5-6,12,15,21-23H2,1H3,(H,38,39)/t32-/m0/s1
InChIKeyBYWZKMDEXCIARL-YTTGMZPUSA-N
MW547.66 g/mol
LogP6.53
Rot. Bonds10

About (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 118435091) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID118435091
Molecular FormulaC34H33N3O4
Molecular Weight547.66 g/mol
Exact Mass547.25
IUPAC Name(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIInChI=1S/C34H33N3O4/c1-24-29(10-7-11-31(24)27-8-3-2-4-9-27)23-40-30-14-13-28(21-37-15-6-5-12-32(37)34(38)39)33(17-30)41-22-26-16-25(18-35)19-36-20-26/h2-4,7-11,13-14,16-17,19-20,32H,5-6,12,15,21-23H2,1H3,(H,38,39)/t32-/m0/s1
InChIKeyBYWZKMDEXCIARL-YTTGMZPUSA-N
XLogP6.53
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 118435091) is (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is BYWZKMDEXCIARL-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-24-29(10-7-11-31(24)27-8-3-2-4-9-27)23-40-30-14-13-28(21-37-15-6-5-12-32(37)34(38)39)33(17-30)41-22-26-16-25(18-35)19-36-20-26/h2-4,7-11,13-14,16-17,19-20,32H,5-6,12,15,21-23H2,1H3,(H,38,39)/t32-/m0/s1.
What are the key properties of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 547.66 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118435091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).